MMsINC Database Search


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MMsINC code: MMs01053834

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C16H15N3O2S/c1-13-5-2-3-6-16(13)18-22(20,21)15-9-7-14(8-10-15)19-12-4-11-17-19/h2-12,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7535 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -3.3611	SlogP: 2.98152	Reactive groups: 0

Topological Properties
Globularity: 0.184859	Sterimol/B1: 2.40157	Sterimol/B2: 4.63203	Sterimol/B3: 5.7346
Sterimol/B4: 6.78457	Sterimol/L: 13.8169

Surface and Volume Properties
Accessible surface: 526.856	Positive charged surface: 274.865	Negative charged surface: 251.991	Volume: 285.75
Hydrophobic surface: 418.169	Hydrophilic surface: 108.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.